1-benzyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 551455
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-15-20(19-7-8-22-9-17(19)10-23-15)12-24-21(27)18-11-25-26(14-18)13-16-5-3-2-4-6-16/h2-6,10-11,14,22H,7-9,12-13H2,1H3,(H,24,27)
• InChIKey: SBOXJZUAXMQVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-benzyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.897284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5925512
• LogD (pH = 7.4): -0.060297236
• Log P: 1.4363035
• 摩尔折射率: 117.1539 cm^3
• 极化性: 39.86559 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.46
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5